4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile

C16H23N3O2S — CID 8694159

IUPAC4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CCCC#N)CC2)c1
InChIInChI=1S/C16H23N3O2S/c1-14-5-6-15(2)16(13-14)22(20,21)19-11-9-18(10-12-19)8-4-3-7-17/h5-6,13H,3-4,8-12H2,1-2H3
InChIKeyGPVUHTUBJZMJHH-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.91
Rot. Bonds5

About 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile

4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile (PubChem CID 8694159) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile
PubChem CID8694159
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CCCC#N)CC2)c1
InChIInChI=1S/C16H23N3O2S/c1-14-5-6-15(2)16(13-14)22(20,21)19-11-9-18(10-12-19)8-4-3-7-17/h5-6,13H,3-4,8-12H2,1-2H3
InChIKeyGPVUHTUBJZMJHH-UHFFFAOYSA-N
XLogP1.91
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8691903
1-(2,5-dimethylphenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 95753287
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8689243
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705351
(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8694176
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-methylacetamide
CID 36849344
(1S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248105
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113072830
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133819
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9037096

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile (CID 8694159) is 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile is Cc1ccc(C)c(S(=O)(=O)N2CCN(CCCC#N)CC2)c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile?
The InChIKey is GPVUHTUBJZMJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-14-5-6-15(2)16(13-14)22(20,21)19-11-9-18(10-12-19)8-4-3-7-17/h5-6,13H,3-4,8-12H2,1-2H3.
What are the key properties of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile?
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile has a molecular weight of 321.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile is sourced from PubChem (CID 8694159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).